Basic information
- CAS
1108726-74-4- Standard SMILES
O=C(O)c1cc(C(=O)O)cc(-c2cn[nH]c2)c1- InChIKey
PPAVNVRCVCVWOF-UHFFFAOYSA-N- Molecular formula
- C11H8N2O4
- Average molar mass
- 232.19 g/mol
Names & identifiers
- Preferred name
- 5-(1h-Pyrazol-4-yl)isophthalic acid
- IUPAC
- 5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxylic acid
- English name
- 5-(1H-pyrazol-4-yl)isophthalic acid
- Molecular formula
- C11H8N2O4
- Molecular weight
- 232.19
Names & synonyms
5-(1h-pyrazol-4-yl)isophthalic acid1108726-74-45-(1H-pyrazol-4-yl)benzene-1,3-dicarboxylic acidMFCD32689592SCHEMBL3506781PPAVNVRCVCVWOF-UHFFFAOYSA-NDB-138841CS-0110786E81350F6066261,3-Benzenedicarboxylic acid, 5-(1H-pyrazol-4-yl)-5-(1H-pyridineazole-4-yl)metabenzenedimacetic acid
Database identifiers
- CAS
1108726-74-4- Nikkaji
- J3.406.655H
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 299
Physicochemical properties
- Boiling point
- 645.6 · 645.6±55.0 °C(Predicted)
- Density
- 1.534 · 1.534±0.06 g/cm3(Predicted)
- storage temp.
- RT, protect from light
- pka
- 3.39 · 3.39±0.10(Predicted)
- Appearance
- Off-white to gray Solid
Chemistry & industry
Suppliers35 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
上海药诚医药科技合伙企业（有限合伙）400-6181121 18616381138 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
郑州德元凯化工有限公司17837139533 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海泰坦科技股份有限公司4006009262 13023226327 · [email protected]
郑州研德生物科技有限公司0371-63682289 15538176268 · [email protected]
安庆东禾生物技术有限公司15056029383 · [email protected]
河南东元化工科技有限公司16696119288 · [email protected]
吉林中科研伸科技有限公司0431-80534353 19917294565 · [email protected]
Alfa Chemistry1-516-6625404 · [email protected]
河南普赛化工产品有限公司0371-63357898 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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